6,6-dimethyl-1,4-thiazine-2-carboxylic acid

C7H9NO2S — CID 145485753

IUPAC6,6-dimethyl-1,4-thiazine-2-carboxylic acid
SMILESCC1(C)C=NC=C(C(=O)O)S1
InChIInChI=1S/C7H9NO2S/c1-7(2)4-8-3-5(11-7)6(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyZEBMQVALQMZWRQ-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.51
Rot. Bonds1

About 6,6-dimethyl-1,4-thiazine-2-carboxylic acid

6,6-dimethyl-1,4-thiazine-2-carboxylic acid (PubChem CID 145485753) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 6,6-dimethyl-1,4-thiazine-2-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-1,4-thiazine-2-carboxylic acid
PubChem CID145485753
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name6,6-dimethyl-1,4-thiazine-2-carboxylic acid
SMILESCC1(C)C=NC=C(C(=O)O)S1
InChIInChI=1S/C7H9NO2S/c1-7(2)4-8-3-5(11-7)6(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyZEBMQVALQMZWRQ-UHFFFAOYSA-N
XLogP1.51
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1,4-thiazine-2-carboxylic acid?
The IUPAC name of 6,6-dimethyl-1,4-thiazine-2-carboxylic acid (CID 145485753) is 6,6-dimethyl-1,4-thiazine-2-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-1,4-thiazine-2-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-1,4-thiazine-2-carboxylic acid is CC1(C)C=NC=C(C(=O)O)S1.
What is the InChIKey of 6,6-dimethyl-1,4-thiazine-2-carboxylic acid?
The InChIKey is ZEBMQVALQMZWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-7(2)4-8-3-5(11-7)6(9)10/h3-4H,1-2H3,(H,9,10).
What are the key properties of 6,6-dimethyl-1,4-thiazine-2-carboxylic acid?
6,6-dimethyl-1,4-thiazine-2-carboxylic acid has a molecular weight of 171.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1,4-thiazine-2-carboxylic acid is sourced from PubChem (CID 145485753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).